2-[(2R)-4-(4-fluorobenzoyl)-2-methylpiperidin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one

C22H22FN5O2 — CID 66771595

IUPAC2-[(2R)-4-(4-fluorobenzoyl)-2-methylpiperidin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
SMILESC[C@@H]1CC(C(=O)c2ccc(F)cc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIInChI=1S/C22H22FN5O2/c1-14-11-16(21(30)15-3-5-17(23)6-4-15)8-10-28(14)22-26-19(12-20(29)27(22)2)18-7-9-24-13-25-18/h3-7,9,12-14,16H,8,10-11H2,1-2H3/t14-,16?/m1/s1
InChIKeyAKPLSYKLOGHEMQ-IURRXHLWSA-N
MW407.45 g/mol
LogP2.86
Rot. Bonds4

About 2-[(2R)-4-(4-fluorobenzoyl)-2-methylpiperidin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one

2-[(2R)-4-(4-fluorobenzoyl)-2-methylpiperidin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one (PubChem CID 66771595) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[(2R)-4-(4-fluorobenzoyl)-2-methylpiperidin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[(2R)-4-(4-fluorobenzoyl)-2-methylpiperidin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
PubChem CID66771595
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC Name2-[(2R)-4-(4-fluorobenzoyl)-2-methylpiperidin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
SMILESC[C@@H]1CC(C(=O)c2ccc(F)cc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIInChI=1S/C22H22FN5O2/c1-14-11-16(21(30)15-3-5-17(23)6-4-15)8-10-28(14)22-26-19(12-20(29)27(22)2)18-7-9-24-13-25-18/h3-7,9,12-14,16H,8,10-11H2,1-2H3/t14-,16?/m1/s1
InChIKeyAKPLSYKLOGHEMQ-IURRXHLWSA-N
XLogP2.86
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-(4-fluorobenzoyl)-2-methylpiperidin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one?
The IUPAC name of 2-[(2R)-4-(4-fluorobenzoyl)-2-methylpiperidin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one (CID 66771595) is 2-[(2R)-4-(4-fluorobenzoyl)-2-methylpiperidin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-[(2R)-4-(4-fluorobenzoyl)-2-methylpiperidin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-[(2R)-4-(4-fluorobenzoyl)-2-methylpiperidin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one is C[C@@H]1CC(C(=O)c2ccc(F)cc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C.
What is the InChIKey of 2-[(2R)-4-(4-fluorobenzoyl)-2-methylpiperidin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one?
The InChIKey is AKPLSYKLOGHEMQ-IURRXHLWSA-N. The full InChI is InChI=1S/C22H22FN5O2/c1-14-11-16(21(30)15-3-5-17(23)6-4-15)8-10-28(14)22-26-19(12-20(29)27(22)2)18-7-9-24-13-25-18/h3-7,9,12-14,16H,8,10-11H2,1-2H3/t14-,16?/m1/s1.
What are the key properties of 2-[(2R)-4-(4-fluorobenzoyl)-2-methylpiperidin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one?
2-[(2R)-4-(4-fluorobenzoyl)-2-methylpiperidin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one has a molecular weight of 407.45 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-(4-fluorobenzoyl)-2-methylpiperidin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one is sourced from PubChem (CID 66771595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).